(4-methylphenyl)-[4-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)sulfanium

C23H22F3S+ — CID 163549423

IUPAC(4-methylphenyl)-[4-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)sulfanium
SMILESCc1ccc([S+](c2ccc(C(F)(F)F)cc2)c2c(C)cc(C)cc2C)cc1
InChIInChI=1S/C23H22F3S/c1-15-5-9-20(10-6-15)27(22-17(3)13-16(2)14-18(22)4)21-11-7-19(8-12-21)23(24,25)26/h5-14H,1-4H3/q+1
InChIKeySMCXXDMJLUZWAH-UHFFFAOYSA-N
MW387.49 g/mol
LogP7.03
Rot. Bonds3

About (4-methylphenyl)-[4-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)sulfanium

(4-methylphenyl)-[4-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)sulfanium (PubChem CID 163549423) has the molecular formula C23H22F3S+ and a molecular weight of 387.49 g/mol. Its IUPAC name is (4-methylphenyl)-[4-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)sulfanium.

Molecular Properties

Compound Name(4-methylphenyl)-[4-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)sulfanium
PubChem CID163549423
Molecular FormulaC23H22F3S+
Molecular Weight387.49 g/mol
Exact Mass387.14
IUPAC Name(4-methylphenyl)-[4-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)sulfanium
SMILESCc1ccc([S+](c2ccc(C(F)(F)F)cc2)c2c(C)cc(C)cc2C)cc1
InChIInChI=1S/C23H22F3S/c1-15-5-9-20(10-6-15)27(22-17(3)13-16(2)14-18(22)4)21-11-7-19(8-12-21)23(24,25)26/h5-14H,1-4H3/q+1
InChIKeySMCXXDMJLUZWAH-UHFFFAOYSA-N
XLogP7.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.49
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)-[4-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)sulfanium?
The IUPAC name of (4-methylphenyl)-[4-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)sulfanium (CID 163549423) is (4-methylphenyl)-[4-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)sulfanium.
What is the SMILES notation for (4-methylphenyl)-[4-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)sulfanium?
The canonical SMILES for (4-methylphenyl)-[4-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)sulfanium is Cc1ccc([S+](c2ccc(C(F)(F)F)cc2)c2c(C)cc(C)cc2C)cc1.
What is the InChIKey of (4-methylphenyl)-[4-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)sulfanium?
The InChIKey is SMCXXDMJLUZWAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3S/c1-15-5-9-20(10-6-15)27(22-17(3)13-16(2)14-18(22)4)21-11-7-19(8-12-21)23(24,25)26/h5-14H,1-4H3/q+1.
What are the key properties of (4-methylphenyl)-[4-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)sulfanium?
(4-methylphenyl)-[4-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)sulfanium has a molecular weight of 387.49 g/mol, XLogP of 7.03, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)-[4-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)sulfanium is sourced from PubChem (CID 163549423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).